Summary

IMPPAT Phytochemical identifier: IMPHY015921

Phytochemical name: Rebaudioside A

Synonymous chemical names:
rebaudioside a

External chemical identifiers:
CID:6918840, ChEBI:145012, ZINC:ZINC000242498440, FDASRS:B3FUD0528F, SureChEMBL:SCHEMBL19769999, MolPort-023-220-755

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1

InChIKey:
HELXLJCILKEWJH-NCGAPWICSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@]CC[C@@H][C@@]C6)CC7=C)))CC[C@H][C@@]6C)CCC[C@@]6C)C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC4C(C(=O)OC5CCCCO5)CCCC4C2CCC1(OC1OCCC(OC2CCCCO2)C1OC1CCCCO1)C3

Scaffold Graph/Node level:
CC1CC23CCC4C(C(O)OC5CCCCO5)CCCC4C2CCC1(OC1OCCC(OC2CCCCO2)C1OC1CCCCO1)C3

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCC2C1CCC13CC(C)C(CC4CCCC(CC5CCCCC5)C4CC4CCCCC4)(CCC21)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Kaurane and Phyllocladane diterpenoids, Tetracyclic diterpenoids

NP-Likeness score: 1.527

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Chemical structure download